5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline

C11H15BrFNS — CID 107747884

IUPAC5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline
SMILESCC(C)C(C)Sc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H15BrFNS/c1-6(2)7(3)15-11-5-9(13)8(12)4-10(11)14/h4-7H,14H2,1-3H3
InChIKeyOOQNNLFZSQBLGG-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.31
Rot. Bonds3

About 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline

5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline (PubChem CID 107747884) has the molecular formula C11H15BrFNS and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline
PubChem CID107747884
Molecular FormulaC11H15BrFNS
Molecular Weight292.22 g/mol
Exact Mass291.01
IUPAC Name5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline
SMILESCC(C)C(C)Sc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H15BrFNS/c1-6(2)7(3)15-11-5-9(13)8(12)4-10(11)14/h4-7H,14H2,1-3H3
InChIKeyOOQNNLFZSQBLGG-UHFFFAOYSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline
CID 66109593
4-fluoro-5-iodo-2-(3-methylbutan-2-ylsulfanyl)aniline
CID 107747945
5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline
CID 66109602
5-bromo-4-fluoro-2-propan-2-yloxyaniline
CID 66111938
4-bromo-2-ethylsulfanyl-5-fluoroaniline
CID 116736796
4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
CID 107747951
4-bromo-2,5-difluoroaniline
CID 2773285
2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79248505
(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79247969
5-bromo-4-fluoro-2-pyrazin-2-ylsulfanylaniline
CID 66110599
1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
CID 107750740
5-bromo-4-fluoro-2-(4-methylpentan-2-yloxy)aniline
CID 66111940

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline (CID 107747884) is 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline is CC(C)C(C)Sc1cc(F)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline?
The InChIKey is OOQNNLFZSQBLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNS/c1-6(2)7(3)15-11-5-9(13)8(12)4-10(11)14/h4-7H,14H2,1-3H3.
What are the key properties of 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline?
5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline has a molecular weight of 292.22 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline is sourced from PubChem (CID 107747884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).